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Basic Information
Basic Information
Structure Compound Image
ID TCMI28785
Ingredient name methyl ganoderate A
Formula C31H46O7
PubChem CID 21632954
InChIKey GBFBBVYGZAABTI-LEEGDDNGSA-N
IUPAC name methyl (6R)-6-[(5R,7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate
Canonical SMILES CC(CC(=O)CC(C)C(=O)OC)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O
Isomeric SMILES C[C@H](CC(=O)CC(C)C(=O)OC)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 530.7 Volume 558.855 Density 0.949
nHA 7 nHD 2 nRot 7
nRing 4 MaxRing 17 nHet 7
Eye Irritation 0.011 fChar 0 nRig 24
Flexibility 0.292 Stereo Centers 9 TPSA 117.97
logS -4.0 logP logD 3.0
Basic Information
Drug-likeness
Info
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term Value Judgment
The average molecular weight (MolWt) 530.7 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 7 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 7 Yes
Quantitative estimation of drug-likeness  :  0.494
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.148 H-HT 0.236 DILI 0.106
AMES 0.022 Rat Oral Acute Toxicity 0.911 FDAMDD 0.981
Skin Sensitization 0.34 Carcinogencity 0.523 Eye Corrosion 0.004
Eye Irritation 0.011 Respiratory Toxicity 0.977 Bioconcentration Factors 0.295
IGC50 3.62 LC50FM LC50DM 4.668
NR-AR 0.898 NR-AR-LBD 0.92 NR-AhR 0.055
NR-Aromatase 0.685 NR-ER 0.13 NR-ER-LBD 0.076
NR-PPAR-gamma 0.446 SR-ARE 0.253 SR-ATAD5 0.698
SR-HSE 0.136 SR-MMP 0.95
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
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